ME 697R Lecture 5.3A: First Principles Method - Density Functional Theory I

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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  • Xiulin Ruan (2019), "ME 697R Lecture 5.3A: First Principles Method - Density Functional Theory I," https://nanohub.org/resources/31256.

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2004 Mechanical Engineering, Purdue University, West Lafayette, IN

ME 697R Lecture 5.3A: Density Functional Theory I
  • Lecture 5.3: Density Functional Theory I 1. Lecture 5.3: Density Functiona… 0
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  • Nature of Interatomic Potential (Bonding) 2. Nature of Interatomic Potentia… 112.47914581247915
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  • Solving the Schrodinger Equation 3. Solving the Schrodinger Equati… 245.17851184517852
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  • The Electronic Hamiltonian 4. The Electronic Hamiltonian 324.19085752419085
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  • The Total Hamiltonian 5. The Total Hamiltonian 473.07307307307309
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  • Density Functional Theory: Introduction 6. Density Functional Theory: Int… 575.74240907574244
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  • The Hohenberg-Kohn Theorems 7. The Hohenberg-Kohn Theorems 860.09342676009351
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  • Consequences of the H-K Theorems 8. Consequences of the H-K Theore… 1057.1237904571237
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  • The Kohn-Sham Approach 9. The Kohn-Sham Approach 1211.5115115115116
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  • The Kohn-Sham Equation 10. The Kohn-Sham Equation 1262.696029362696
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  • Local Density Approximation (LDA) 11. Local Density Approximation (L… 1461.2946279612947
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  • Generalized-Gradient Approximations (GGA) 12. Generalized-Gradient Approxima… 1622.9562896229563
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  • Bloch's Theorem 13. Bloch's Theorem 1734.9683016349684
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  • Bloch's Theorem 14. Bloch's Theorem 1833.6002669336003
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  • k-point Sampling 15. k-point Sampling 1950.8842175508844
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  • Cutoff of the Plane-wave Basis Set 16. Cutoff of the Plane-wave Basis… 2167.7010343677011
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  • The Pseudopotential Concept 17. The Pseudopotential Concept 2248.9823156489824
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  • Pseudopotential Approximation 18. Pseudopotential Approximation 2412.2455789122455
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